CID 2761103

3,5-bis(methylsulfonyl)benzoic acid

Structural Information

Molecular Formula
C9H10O6S2
SMILES
CS(=O)(=O)C1=CC(=CC(=C1)C(=O)O)S(=O)(=O)C
InChI
InChI=1S/C9H10O6S2/c1-16(12,13)7-3-6(9(10)11)4-8(5-7)17(2,14)15/h3-5H,1-2H3,(H,10,11)
InChIKey
QFEITAHBBXTWDV-UHFFFAOYSA-N
Compound name
3,5-bis(methylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

277.99188 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.99916 155.3
[M+Na]+ 300.98110 163.8
[M-H]- 276.98460 157.7
[M+NH4]+ 296.02570 170.7
[M+K]+ 316.95504 159.9
[M+H-H2O]+ 260.98914 149.9
[M+HCOO]- 322.99008 165.2
[M+CH3COO]- 337.00573 189.7
[M+Na-2H]- 298.96655 158.1
[M]+ 277.99133 160.1
[M]- 277.99243 160.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe